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COMGENEX-ZINC04877964

 MMsINC code: MMs01165595
Type: Neutral
Formula: C19H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC(C)C)C(OC)=O
InChI:   InChI=1/C19H32N2O3S/c1-6-8-9-15(7-2)18(22)21(11-10-14(3)4)12-17-20-16(13-25-17)19(23)24-5/h13-15H,6-12H2,1-5H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.542 g/mol  logS: -4.69232  SlogP: 4.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124492  Sterimol/B1: 3.06492  Sterimol/B2: 4.03417  Sterimol/B3: 5.56021
  Sterimol/B4: 8.67862  Sterimol/L: 18.1969 
 
 Surface and Volume Properties
  Accessible surface: 675.317  Positive charged surface: 473.451  Negative charged surface: 201.866  Volume: 375.75
  Hydrophobic surface: 514.606  Hydrophilic surface: 160.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.